(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C13H20N4O2S — CID 46982614

IUPAC(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCc1nsc(NC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)n1
InChIInChI=1S/C13H20N4O2S/c1-9-14-11(20-16-9)15-12(18)17-7-6-13(19)5-3-2-4-10(13)8-17/h10,19H,2-8H2,1H3,(H,14,15,16,18)/t10-,13-/m0/s1
InChIKeyDTUGDGMUVUQRLL-GWCFXTLKSA-N
MW296.40 g/mol
LogP2.01
Rot. Bonds1

About (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 46982614) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID46982614
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCc1nsc(NC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)n1
InChIInChI=1S/C13H20N4O2S/c1-9-14-11(20-16-9)15-12(18)17-7-6-13(19)5-3-2-4-10(13)8-17/h10,19H,2-8H2,1H3,(H,14,15,16,18)/t10-,13-/m0/s1
InChIKeyDTUGDGMUVUQRLL-GWCFXTLKSA-N
XLogP2.01
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 46982614) is (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is Cc1nsc(NC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is DTUGDGMUVUQRLL-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-9-14-11(20-16-9)15-12(18)17-7-6-13(19)5-3-2-4-10(13)8-17/h10,19H,2-8H2,1H3,(H,14,15,16,18)/t10-,13-/m0/s1.
What are the key properties of (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 46982614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).